PoissonBoltzmann Theory with NonLinear Ion Correlations
Abstract
The PoissonBoltzmann (PB) theory is widely used to depict ionic systems in a meanfield manner without considering the correlations between ions. A modified theory including ion correlation effect while retaining the simplicity of the original PB theory is desired. Although recent theoretical efforts successfully incorporate ion correlations into the PB equation as the selfenergy, the results deviate significantly from our molecular dynamics (MD) simulation results due to the linear form of the selfenergy. We herein reinterpret the selfenergy term from a physics point of view, on the basis of which we present a new way for incorporating ion correlations into the original PB equation by utilizing the Green’s function with a nonlinear form of the selfenergy. Justified by our MD simulation results, our modified PB theory with nonlinear ion correlations surpasses linearly formed modified PB theories.
 Authors:

 UNIVERSITY PROGRAMS
 BATTELLE (PACIFIC NW LAB)
 VISITORS
 Publication Date:
 Research Org.:
 Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 1566752
 Report Number(s):
 PNNLSA137901
 DOE Contract Number:
 AC0576RL01830
 Resource Type:
 Journal Article
 Journal Name:
 Journal of Physics: Condensed Matter
 Additional Journal Information:
 Journal Volume: 31; Journal Issue: 35
 Country of Publication:
 United States
 Language:
 English
Citation Formats
Su, Mao, Xu, Zhijie, and Wang, Yanting. PoissonBoltzmann Theory with NonLinear Ion Correlations. United States: N. p., 2019.
Web. doi:10.1088/1361648X/ab24a9.
Su, Mao, Xu, Zhijie, & Wang, Yanting. PoissonBoltzmann Theory with NonLinear Ion Correlations. United States. doi:10.1088/1361648X/ab24a9.
Su, Mao, Xu, Zhijie, and Wang, Yanting. Wed .
"PoissonBoltzmann Theory with NonLinear Ion Correlations". United States. doi:10.1088/1361648X/ab24a9.
@article{osti_1566752,
title = {PoissonBoltzmann Theory with NonLinear Ion Correlations},
author = {Su, Mao and Xu, Zhijie and Wang, Yanting},
abstractNote = {The PoissonBoltzmann (PB) theory is widely used to depict ionic systems in a meanfield manner without considering the correlations between ions. A modified theory including ion correlation effect while retaining the simplicity of the original PB theory is desired. Although recent theoretical efforts successfully incorporate ion correlations into the PB equation as the selfenergy, the results deviate significantly from our molecular dynamics (MD) simulation results due to the linear form of the selfenergy. We herein reinterpret the selfenergy term from a physics point of view, on the basis of which we present a new way for incorporating ion correlations into the original PB equation by utilizing the Green’s function with a nonlinear form of the selfenergy. Justified by our MD simulation results, our modified PB theory with nonlinear ion correlations surpasses linearly formed modified PB theories.},
doi = {10.1088/1361648X/ab24a9},
journal = {Journal of Physics: Condensed Matter},
number = 35,
volume = 31,
place = {United States},
year = {2019},
month = {9}
}